methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate

C15H14BrNO4S2 — CID 55922970

IUPACmethyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)ccc1Br
InChIInChI=1S/C15H14BrNO4S2/c1-21-15(18)12-8-11(2-3-13(12)16)23(19,20)17-6-4-14-10(9-17)5-7-22-14/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyYPXOMBVUAGMYGQ-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.04
Rot. Bonds3

About methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate

methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate (PubChem CID 55922970) has the molecular formula C15H14BrNO4S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate
PubChem CID55922970
Molecular FormulaC15H14BrNO4S2
Molecular Weight416.32 g/mol
Exact Mass414.95
IUPAC Namemethyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)ccc1Br
InChIInChI=1S/C15H14BrNO4S2/c1-21-15(18)12-8-11(2-3-13(12)16)23(19,20)17-6-4-14-10(9-17)5-7-22-14/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyYPXOMBVUAGMYGQ-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate with MolForge

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Related Compounds

5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]-2-methoxyacetamide
CID 33026791
5-(4-ethylsulfonylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 55903519
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline
CID 43255751
methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
CID 126853476
methyl 5-amino-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 61313257
methyl 2-bromo-5-[4-(phenylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 55922968
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]ethanamine
CID 43105459
methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
CID 46441919
5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107090927

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate (CID 55922970) is methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate is COC(=O)c1cc(S(=O)(=O)N2CCc3sccc3C2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate?
The InChIKey is YPXOMBVUAGMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S2/c1-21-15(18)12-8-11(2-3-13(12)16)23(19,20)17-6-4-14-10(9-17)5-7-22-14/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate?
methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate has a molecular weight of 416.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate is sourced from PubChem (CID 55922970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).